Molecule card · MolClass #34267

49730955

49730955: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49730955Antifungal Pump Inhibitors · compound_name
MolClass ID: 34267
InChIKey: QUPCSLYLOKTBHH-UHFFFAOYSA-N
Canonical SMILES: CCOc4ccc(CCNC(=O)Cc1ccc(cc1)NC3=NC2CS(=O)(=O)CC2S3)cc4
Standard InChI: InChI=1S/C23H27N3O4S2/c1-2-30-19-9-5-16(6-10-19)11-12-24-22(27)13-17-3-7-18(8-4-17)25-23-26-20-14-32(28,29)15-21(20)31-23/h3-10,20-21H,2,11-15H2,1H3,(H,24,27)(H,25,26)
Stored Murcko scaffold: N1=C(SC2CSCC12)Nc3ccc(cc3)C[CH]NCCc4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.927; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49730955